2,4-dichloro-5-methanesulfonylbenzoic acid

• ChemBase ID: 236983
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: c1(S(=O)(=O)C)cc(c(cc1Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H6Cl2O4S/c1-15(13,14)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: ODSUNGPMHBSXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-methanesulfonylbenzoic acid
• Synonyms: 2,4-dichloro-5-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11179857
• PubChem SID: 164292893
• PubChem CID: 22101365

CALCULATED PROPERTIES

• Acid pKa: 2.821673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9427691
• LogD (pH = 7.4): -1.8130813
• Log P: 1.6792266
• Molar Refractivity: 56.9274 cm^3
• Polarizability: 22.70587 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%